N-benzyl-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,15-tetraene-16-carboxamide

C28H32N2O2 — CID 70693767

IUPACN-benzyl-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,15-tetraene-16-carboxamide
SMILESO=C(NCc1ccccc1)C1=CCC23CCN(CC4CC4)CC2(C1)Cc1ccc(O)cc13
InChIInChI=1S/C28H32N2O2/c31-24-9-8-22-15-27-16-23(26(32)29-17-20-4-2-1-3-5-20)10-11-28(27,25(22)14-24)12-13-30(19-27)18-21-6-7-21/h1-5,8-10,14,21,31H,6-7,11-13,15-19H2,(H,29,32)
InChIKeyGSIVVMWCXIZWND-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.32
Rot. Bonds5

About N-benzyl-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,15-tetraene-16-carboxamide

N-benzyl-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,15-tetraene-16-carboxamide (PubChem CID 70693767) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-benzyl-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,15-tetraene-16-carboxamide.

Molecular Properties

Compound NameN-benzyl-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,15-tetraene-16-carboxamide
PubChem CID70693767
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC NameN-benzyl-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,15-tetraene-16-carboxamide
SMILESO=C(NCc1ccccc1)C1=CCC23CCN(CC4CC4)CC2(C1)Cc1ccc(O)cc13
InChIInChI=1S/C28H32N2O2/c31-24-9-8-22-15-27-16-23(26(32)29-17-20-4-2-1-3-5-20)10-11-28(27,25(22)14-24)12-13-30(19-27)18-21-6-7-21/h1-5,8-10,14,21,31H,6-7,11-13,15-19H2,(H,29,32)
InChIKeyGSIVVMWCXIZWND-UHFFFAOYSA-N
XLogP4.32
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,15-tetraene-16-carboxamide?
The IUPAC name of N-benzyl-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,15-tetraene-16-carboxamide (CID 70693767) is N-benzyl-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,15-tetraene-16-carboxamide.
What is the SMILES notation for N-benzyl-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,15-tetraene-16-carboxamide?
The canonical SMILES for N-benzyl-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,15-tetraene-16-carboxamide is O=C(NCc1ccccc1)C1=CCC23CCN(CC4CC4)CC2(C1)Cc1ccc(O)cc13.
What is the InChIKey of N-benzyl-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,15-tetraene-16-carboxamide?
The InChIKey is GSIVVMWCXIZWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c31-24-9-8-22-15-27-16-23(26(32)29-17-20-4-2-1-3-5-20)10-11-28(27,25(22)14-24)12-13-30(19-27)18-21-6-7-21/h1-5,8-10,14,21,31H,6-7,11-13,15-19H2,(H,29,32).
What are the key properties of N-benzyl-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,15-tetraene-16-carboxamide?
N-benzyl-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,15-tetraene-16-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-11-(cyclopropylmethyl)-4-hydroxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,15-tetraene-16-carboxamide is sourced from PubChem (CID 70693767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).